Screening of low-friction two-dimensional materials from high-throughput calculations using frictional figure of merit

Two-dimensional materials are excellent lubricants with inherent advantages. However, superlubricity has only been reported in a few of them. It is a regret that other promising 2D materials with different physical properties cannot be discovered and applied in production so that energy consumption can be greatly reduced. Here we carry out high-throughput calculations for 1475 two-dimensional materials and screen for low-friction ones. To set a standard, we propose, for the first time, a geometry-independent frictional figure of merit based on the condition for stick-slip transition and our theory of Moiré friction. For the efficient calculation of this figure of merit, an innovative approach is developed based on an improved registry index model. Through the calculation, 340 materials are found to have a figure of merit lower than 10-3. Eventually, a small set of 21 materials with a figure of merit lower than 10-4 are screened out within them. These materials can provide diversified choices for applications. In addition, the efficient computational approach demonstrated in this work can be used to study other stacking-dependent properties.

二维材料凭借其固有的优势，堪称优良的润滑剂。然而，超润滑现象仅在这类材料的一小部分中得以发现。遗憾的是，具有不同物理特性的其他有潜力的二维材料尚未被发现并应用于生产实践，从而无法大幅度降低能耗。在本研究中，我们对1475种二维材料进行了高通量计算，并筛选出低摩擦材料。为确立标准，我们首次提出了一种基于粘滑转变条件及莫尔摩擦理论的、与几何形状无关的摩擦性能指标。为了高效计算这一性能指标，我们开发了一种基于改进的注册指数模型的创新方法。通过计算，我们发现340种材料的性能指标低于10^-3。最终，在这340种材料中筛选出21种性能指标低于10^-4的候选材料。这些材料为应用提供了多样化的选择。此外，本研究中展示的高效计算方法可用于研究其他堆叠相关的性质。